Subject: Re: CCL:software for IR plots

From: Lars Packschies <[email-masked]>
Date: Thu, 17 Jan 2002 13:53:25 +0100

* WANG, YIXUAN  <[email-masked]> [020116 23:28]:

> 
> Dear All,
> 
>     Based on the QC frequency analysis results, I am thinking to make plots
> of IR intensity against
> frequency, like experimental curves rather than scatted lines of Guassview.
> Dose anybody know such
> kind of programs? Thanks.

Dear Yixuan Wang,

There's a small C-routine called synspec (synthetic spectrum, by Karl K.
Irikura), that simulates realistic spectra spectra from freq/intensity
data using either gaussian or lorentz lineshapes. You find it in the ccl
software repository.

To extract spectral data from gaussian 98 log files, feel free to use a
perl-script I wrote. Just a prototype but it works well.

After you have finished the extraction of the data and simulation of the
realistic spectrum, you can use any plotting software, even Excel ;)
I put together a website (still in german, english page will be
available soon), there are download instructions as well.

  http://www.uni-koeln.de/themen/Chemie/software/g98ff/

Please let me know if you can use these things or if there is other
(free) software available.

Good luck,

Lars

-- 
             ,H  + Dr. Lars Packschies   ZAIK/RRZK, Robert-Koch-Str.10 +
H      H    O    | Chemistry Dpt. Support             D-50931 Cologne  |
 `O-H. |  ,' `H  | Comp.Dpt., Univ. of Cologne   Phn (+49)221-478-7022 |
      `O-H       + [email-masked]   Fax (+49)221-478-5568 +

---

From: Laurence Cuffe <[email-masked]>
Date: Thu, 17 Jan 2002 13:35:21 +0000

Date sent:      	Wed, 16 Jan 2002 15:58:23 -0500
From:           	"WANG, YIXUAN " <[email-masked]>
Subject:        	CCL:software for IR plots
To:             	"[email-masked]'" <[email-masked]>

>kind of programs? Thanks.
I've done this use excel on a pc and the standard formula for a 
lorentzian curve. it looked ok.
All the best
Laurence Cuffe
>
>------------------
>Yixuan   Wang
>Department of Chemical Engineering
>University of South Carolina, SC 29208   
>
>
>
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